MMsINC Database Search


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MMsINC code: MMs00453488

Type: Neutral
Formula: C₁₇H₂₆N₂O₃

SMILES:

O(C(=O)C(NC(=O)NC(CCc1ccccc1)C)C(C)C)C

InChI:

InChI=1/C17H26N2O3/c1-12(2)15(16(20)22-4)19-17(21)18-13(3)10-11-14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3,(H2,18,19,21)/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4074 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -3.1016	SlogP: 2.50447	Reactive groups: 1

Topological Properties
Globularity: 0.0576712	Sterimol/B1: 2.01342	Sterimol/B2: 4.60217	Sterimol/B3: 4.99093
Sterimol/B4: 5.94181	Sterimol/L: 17.3343

Surface and Volume Properties
Accessible surface: 607.972	Positive charged surface: 415.681	Negative charged surface: 192.291	Volume: 317.625
Hydrophobic surface: 476.148	Hydrophilic surface: 131.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.